Molecule

ID:79337

General Information
Structure
Molecular Formula
C₉H₁₀ClNO₃
Molecular Mass
215.6336
Exact Mass
215.03492087
Charge
0
InChI
InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H2,11,12)
InChIKey
RTGUEWMXSKEOOA-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc(c1Cl)C(=O)N
Isomeric Smiles
O=C(c1c(c(c(cc1)OC)OC)Cl)N
Calculated Properties
JChem
Acid pKa
13.002577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1125883
LogD (pH = 7.4)
1.1125892
Log P
1.1125883
Molar Refractivity
52.8676
Polarizability
20.198036
Polar Surface Area
61.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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